REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ebw_1_B DATA FIRST_RESID 3 DATA SEQUENCE DDScQIGTSF TGLDXTKYVG TWYELFRTPN SDEEDFTNcE YDKYTLDENG DATA SEQUENCE VIQVTSVAYT NSIRGFITST GTVPSWTEDT FDIAYXXXXX XSSTYFXVGT DATA SEQUENCE DYQTYSIVAG cLDNDYSRHL YWIASHETSF DDATKAKVNE VLAPYNLSLD DATA SEQUENCE DXEPVDQSYc VQY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.306 176.300 0.010 0.000 2.045 3 D CA 0.000 54.037 54.000 0.061 0.000 0.868 3 D CB 0.000 40.847 40.800 0.079 0.000 0.688 4 D N -0.528 119.969 120.400 0.163 0.000 3.070 4 D HA -0.140 4.500 4.640 -0.000 0.000 0.220 4 D C -0.921 175.212 176.300 -0.279 0.000 1.176 4 D CA 2.032 56.118 54.000 0.143 0.000 0.924 4 D CB -0.982 39.859 40.800 0.070 0.000 1.124 4 D HN 0.614 nan 8.370 nan 0.000 0.411 5 S N -2.597 112.554 115.700 -0.915 0.000 2.608 5 S HA 0.321 4.791 4.470 -0.000 0.000 0.285 5 S C -0.692 173.322 174.600 -0.976 0.000 1.108 5 S CA -0.817 56.717 58.200 -1.110 0.000 0.858 5 S CB 1.246 64.197 63.200 -0.415 0.000 1.077 5 S HN 0.346 nan 8.310 nan 0.000 0.450 6 c N 3.924 122.093 118.600 -0.719 0.000 2.383 6 c HA 0.563 5.133 4.570 -0.000 0.000 0.350 6 c C -0.482 173.530 174.090 -0.129 0.000 1.173 6 c CA 0.057 56.237 56.329 -0.249 0.000 1.645 6 c CB -1.418 41.062 42.510 -0.050 0.000 2.221 6 c HN 0.685 nan 8.230 nan 0.000 0.528 7 Q N 6.032 125.684 119.800 -0.248 0.000 2.322 7 Q HA 0.640 4.980 4.340 -0.000 0.000 0.265 7 Q C -0.708 174.875 176.000 -0.695 0.000 0.985 7 Q CA -0.193 55.388 55.803 -0.370 0.000 0.849 7 Q CB 2.021 30.677 28.738 -0.138 0.000 1.274 7 Q HN 0.754 nan 8.270 nan 0.000 0.449 8 I N 0.707 120.439 120.570 -1.396 0.000 2.569 8 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 8 I C 0.638 176.338 176.117 -0.696 0.000 1.088 8 I CA -1.109 59.591 61.300 -0.999 0.000 1.047 8 I CB 2.298 39.574 38.000 -1.206 0.000 1.237 8 I HN 0.631 nan 8.210 nan 0.000 0.421 9 G N 2.718 111.350 108.800 -0.280 0.000 2.690 9 G HA2 0.403 4.363 3.960 -0.000 0.000 0.239 9 G HA3 0.403 4.363 3.960 -0.000 0.000 0.239 9 G C -0.265 174.565 174.900 -0.116 0.000 1.233 9 G CA 0.363 45.432 45.100 -0.051 0.000 0.847 9 G HN 0.679 nan 8.290 nan 0.000 0.588 10 T N -2.503 112.137 114.554 0.145 0.000 3.247 10 T HA 0.364 4.714 4.350 -0.000 0.000 0.395 10 T C -0.010 174.855 174.700 0.274 0.000 1.772 10 T CA 0.294 62.520 62.100 0.211 0.000 1.117 10 T CB 0.318 69.300 68.868 0.189 0.000 1.626 10 T HN 1.535 nan 8.240 nan 0.000 0.481 11 S N 3.099 118.982 115.700 0.305 0.000 2.902 11 S HA 0.441 4.910 4.470 -0.000 0.000 0.250 11 S C -0.304 174.453 174.600 0.262 0.000 1.046 11 S CA -0.631 57.713 58.200 0.239 0.000 1.069 11 S CB -0.270 63.049 63.200 0.199 0.000 0.967 11 S HN 0.608 nan 8.310 nan 0.000 0.530 12 F N 3.264 123.287 119.950 0.122 0.000 2.380 12 F HA 0.774 5.301 4.527 -0.000 0.000 0.321 12 F C 0.268 176.125 175.800 0.095 0.000 1.103 12 F CA 0.572 58.633 58.000 0.100 0.000 1.067 12 F CB 1.690 40.738 39.000 0.081 0.000 1.265 12 F HN 0.386 nan 8.300 nan 0.000 0.517 13 T N -0.853 113.333 114.554 -0.614 0.000 2.733 13 T HA 0.494 4.844 4.350 -0.000 0.000 0.312 13 T C -0.016 174.371 174.700 -0.521 0.000 1.590 13 T CA -0.441 61.452 62.100 -0.344 0.000 1.005 13 T CB 0.740 69.521 68.868 -0.146 0.000 1.528 13 T HN 1.679 nan 8.240 nan 0.000 0.496 14 G N 0.105 108.797 108.800 -0.179 0.000 2.147 14 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.244 14 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.244 14 G C -0.029 174.899 174.900 0.047 0.000 1.005 14 G CA 0.066 45.119 45.100 -0.078 0.000 0.713 14 G HN 1.386 nan 8.290 nan 0.000 0.515 15 L N 0.841 122.151 121.223 0.145 0.000 2.540 15 L HA 0.609 4.949 4.340 -0.000 0.000 0.276 15 L C 0.208 177.275 176.870 0.328 0.000 1.212 15 L CA 0.421 55.481 54.840 0.367 0.000 0.893 15 L CB 0.854 43.132 42.059 0.364 0.000 1.138 15 L HN 0.336 nan 8.230 nan 0.000 0.491 19 K N 0.415 120.770 120.400 -0.076 0.000 2.487 19 K HA 0.228 4.548 4.320 -0.000 0.000 0.192 19 K C 0.957 177.711 176.600 0.257 0.000 1.027 19 K CA 0.440 56.666 56.287 -0.101 0.000 1.054 19 K CB 0.063 32.176 32.500 -0.644 0.000 0.824 19 K HN 0.331 nan 8.250 nan 0.000 0.510 20 Y N 0.925 121.289 120.300 0.106 0.000 2.466 20 Y HA 0.077 4.627 4.550 -0.000 0.000 0.272 20 Y C 0.491 176.466 175.900 0.125 0.000 1.169 20 Y CA -0.437 57.731 58.100 0.115 0.000 1.285 20 Y CB 0.430 38.637 38.460 -0.421 0.000 1.078 20 Y HN -0.310 nan 8.280 nan 0.000 0.523 21 V N 0.764 120.744 119.914 0.110 0.000 3.209 21 V HA 0.275 4.395 4.120 -0.000 0.000 0.305 21 V C 0.830 176.973 176.094 0.081 0.000 1.127 21 V CA 1.499 63.866 62.300 0.112 0.000 1.235 21 V CB 0.080 31.939 31.823 0.061 0.000 0.987 21 V HN 0.675 nan 8.190 nan 0.000 0.499 22 G N 3.816 112.661 108.800 0.075 0.000 2.362 22 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.517 22 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.517 22 G C -0.477 174.362 174.900 -0.102 0.000 1.256 22 G CA -0.268 44.797 45.100 -0.059 0.000 1.027 22 G HN 0.808 nan 8.290 nan 0.000 0.491 23 T N 0.971 115.340 114.554 -0.308 0.000 2.788 23 T HA 0.542 4.892 4.350 -0.000 0.000 0.296 23 T C -1.003 173.257 174.700 -0.734 0.000 1.009 23 T CA 0.115 61.935 62.100 -0.466 0.000 0.949 23 T CB 0.649 69.151 68.868 -0.609 0.000 0.946 23 T HN 0.481 nan 8.240 nan 0.000 0.453 24 W N 3.215 124.260 121.300 -0.426 0.000 2.329 24 W HA 0.511 5.171 4.660 -0.000 0.000 0.312 24 W C -0.644 175.714 176.519 -0.269 0.000 1.054 24 W CA -0.989 56.102 57.345 -0.422 0.000 1.245 24 W CB 0.629 29.900 29.460 -0.315 0.000 1.255 24 W HN 0.573 nan 8.180 nan 0.000 0.436 25 Y N 1.447 121.864 120.300 0.195 0.000 2.304 25 Y HA 0.127 4.677 4.550 -0.000 0.000 0.328 25 Y C 0.700 176.714 175.900 0.189 0.000 1.123 25 Y CA -1.292 56.924 58.100 0.193 0.000 1.218 25 Y CB 0.765 39.289 38.460 0.107 0.000 1.207 25 Y HN 0.377 nan 8.280 nan 0.000 0.495 26 E N 4.003 124.396 120.200 0.321 0.000 2.070 26 E HA 0.164 4.514 4.350 -0.000 0.000 0.282 26 E C -0.084 176.617 176.600 0.169 0.000 1.104 26 E CA 0.031 56.584 56.400 0.255 0.000 0.876 26 E CB 0.170 30.001 29.700 0.217 0.000 1.055 26 E HN 0.808 nan 8.360 nan 0.000 0.401 27 L N 4.171 125.484 121.223 0.149 0.000 2.354 27 L HA 0.221 4.561 4.340 -0.000 0.000 0.212 27 L C -0.088 176.570 176.870 -0.353 0.000 1.091 27 L CA 0.255 55.028 54.840 -0.111 0.000 0.828 27 L CB 0.119 42.049 42.059 -0.215 0.000 0.973 27 L HN 0.458 nan 8.230 nan 0.000 0.461 28 F N -0.475 119.562 119.950 0.145 0.000 2.626 28 F HA 0.592 5.119 4.527 0.000 0.000 0.311 28 F C -0.162 175.755 175.800 0.195 0.000 1.088 28 F CA -1.086 57.005 58.000 0.152 0.000 0.949 28 F CB 1.613 40.711 39.000 0.163 0.000 1.322 28 F HN -0.149 nan 8.300 nan 0.000 0.461 29 R N -1.026 119.667 120.500 0.322 0.000 2.692 29 R HA 0.597 4.937 4.340 -0.000 0.000 0.269 29 R C -1.786 174.564 176.300 0.083 0.000 1.030 29 R CA -0.906 55.317 56.100 0.205 0.000 0.882 29 R CB 1.336 31.818 30.300 0.303 0.000 1.250 29 R HN 0.485 nan 8.270 nan 0.000 0.465 30 T N 3.819 118.331 114.554 -0.069 0.000 2.834 30 T HA 0.213 4.562 4.350 -0.000 0.000 0.298 30 T C -2.272 172.417 174.700 -0.018 0.000 0.966 30 T CA -0.659 61.411 62.100 -0.051 0.000 1.141 30 T CB 0.792 69.594 68.868 -0.110 0.000 0.905 30 T HN 0.377 nan 8.240 nan 0.000 0.535 31 P HA 0.119 nan 4.420 nan 0.000 0.265 31 P C -0.311 177.000 177.300 0.019 0.000 1.193 31 P CA -0.089 63.026 63.100 0.025 0.000 0.765 31 P CB 0.409 32.119 31.700 0.017 0.000 0.823 32 N N -0.381 118.338 118.700 0.032 0.000 3.043 32 N HA 0.074 4.814 4.740 -0.000 0.000 0.243 32 N C 0.312 175.835 175.510 0.022 0.000 1.347 32 N CA -0.597 52.474 53.050 0.034 0.000 0.896 32 N CB 0.753 39.280 38.487 0.067 0.000 1.501 32 N HN 0.265 nan 8.380 nan 0.000 0.504 33 S N 0.836 116.542 115.700 0.010 0.000 2.472 33 S HA -0.233 4.237 4.470 -0.000 0.000 0.213 33 S C 0.415 174.999 174.600 -0.027 0.000 1.064 33 S CA 1.624 59.815 58.200 -0.016 0.000 1.144 33 S CB -1.585 61.608 63.200 -0.013 0.000 1.085 33 S HN 0.864 nan 8.310 nan 0.000 0.405 34 D N 1.248 121.652 120.400 0.008 0.000 2.389 34 D HA 0.254 4.894 4.640 -0.000 0.000 0.278 34 D C 0.208 176.552 176.300 0.073 0.000 1.398 34 D CA 0.611 54.623 54.000 0.021 0.000 1.090 34 D CB -0.281 40.562 40.800 0.071 0.000 1.108 34 D HN 0.799 nan 8.370 nan 0.000 0.532 35 E N 0.983 121.135 120.200 -0.079 0.000 2.570 35 E HA -0.169 4.181 4.350 -0.000 0.000 0.249 35 E C 0.712 177.179 176.600 -0.221 0.000 0.562 35 E CA 0.018 56.408 56.400 -0.017 0.000 1.134 35 E CB -1.045 28.814 29.700 0.266 0.000 3.854 35 E HN 0.372 nan 8.360 nan 0.000 0.490 36 E N 0.680 120.716 120.200 -0.274 0.000 2.058 36 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 36 E C 0.943 177.363 176.600 -0.301 0.000 0.997 36 E CA 1.765 58.031 56.400 -0.223 0.000 0.801 36 E CB 0.075 29.665 29.700 -0.183 0.000 0.746 36 E HN 0.284 nan 8.360 nan 0.000 0.450 37 D N 0.038 120.123 120.400 -0.524 0.000 2.077 37 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 37 D C 0.198 176.274 176.300 -0.373 0.000 0.983 37 D CA 0.576 54.285 54.000 -0.486 0.000 0.841 37 D CB -0.466 39.982 40.800 -0.587 0.000 0.992 37 D HN 0.002 nan 8.370 nan 0.000 0.450 38 F N 0.565 120.434 119.950 -0.135 0.000 2.460 38 F HA 0.032 4.559 4.527 -0.000 0.000 0.413 38 F C 1.816 177.548 175.800 -0.113 0.000 0.967 38 F CA 0.392 58.306 58.000 -0.143 0.000 1.122 38 F CB -0.507 38.435 39.000 -0.097 0.000 0.927 38 F HN -0.119 nan 8.300 nan 0.000 0.527 39 T N 0.241 114.804 114.554 0.014 0.000 3.211 39 T HA 0.097 4.447 4.350 -0.000 0.000 0.261 39 T C 1.071 175.721 174.700 -0.082 0.000 0.880 39 T CA 0.369 62.443 62.100 -0.042 0.000 0.903 39 T CB -0.282 68.530 68.868 -0.093 0.000 1.264 39 T HN 0.549 nan 8.240 nan 0.000 0.532 40 N N -0.122 118.497 118.700 -0.134 0.000 2.280 40 N HA 0.349 5.089 4.740 -0.000 0.000 0.192 40 N C -0.465 175.005 175.510 -0.067 0.000 1.109 40 N CA -0.041 52.864 53.050 -0.241 0.000 0.855 40 N CB 0.911 38.871 38.487 -0.877 0.000 0.974 40 N HN 0.256 nan 8.380 nan 0.000 0.482 41 c N 0.788 119.398 118.600 0.016 0.000 3.097 41 c HA 0.262 4.832 4.570 -0.000 0.000 0.422 41 c C -1.888 172.207 174.090 0.009 0.000 0.999 41 c CA -0.659 55.715 56.329 0.076 0.000 1.235 41 c CB 0.486 43.107 42.510 0.186 0.000 1.615 41 c HN 0.262 nan 8.230 nan 0.000 0.553 42 E N 4.851 125.068 120.200 0.029 0.000 2.404 42 E HA 0.502 4.852 4.350 -0.000 0.000 0.298 42 E C -1.696 174.961 176.600 0.095 0.000 0.908 42 E CA -0.292 56.078 56.400 -0.050 0.000 0.808 42 E CB 1.372 31.082 29.700 0.017 0.000 1.380 42 E HN 0.790 nan 8.360 nan 0.000 0.392 43 Y N 0.249 120.593 120.300 0.073 0.000 2.597 43 Y HA 0.684 5.234 4.550 -0.000 0.000 0.340 43 Y C -1.272 174.594 175.900 -0.057 0.000 1.097 43 Y CA -1.181 56.951 58.100 0.052 0.000 1.037 43 Y CB 1.583 40.091 38.460 0.080 0.000 1.305 43 Y HN 0.105 nan 8.280 nan 0.000 0.463 44 D N 1.512 122.085 120.400 0.288 0.000 2.362 44 D HA 0.386 5.026 4.640 -0.000 0.000 0.247 44 D C -1.471 174.893 176.300 0.107 0.000 1.050 44 D CA -0.892 53.178 54.000 0.116 0.000 0.839 44 D CB 2.023 42.835 40.800 0.019 0.000 1.283 44 D HN 0.551 nan 8.370 nan 0.000 0.477 45 K N 2.037 122.414 120.400 -0.039 0.000 2.323 45 K HA 0.398 4.718 4.320 -0.000 0.000 0.259 45 K C -1.691 174.808 176.600 -0.168 0.000 0.947 45 K CA -0.625 55.624 56.287 -0.063 0.000 0.819 45 K CB 0.642 33.103 32.500 -0.066 0.000 1.109 45 K HN 0.376 nan 8.250 nan 0.000 0.429 46 Y N 1.946 122.261 120.300 0.025 0.000 2.331 46 Y HA 0.358 4.908 4.550 0.000 0.000 0.338 46 Y C -0.139 175.768 175.900 0.012 0.000 0.992 46 Y CA -0.482 57.641 58.100 0.038 0.000 1.121 46 Y CB 2.445 40.959 38.460 0.089 0.000 1.184 46 Y HN 0.475 nan 8.280 nan 0.000 0.469 47 T N 4.794 119.431 114.554 0.138 0.000 2.881 47 T HA 0.334 4.684 4.350 -0.000 0.000 0.290 47 T C -1.464 173.291 174.700 0.093 0.000 1.000 47 T CA -0.633 61.517 62.100 0.082 0.000 0.978 47 T CB 1.094 69.985 68.868 0.039 0.000 0.997 47 T HN 0.389 nan 8.240 nan 0.000 0.443 48 L N 4.437 125.706 121.223 0.078 0.000 2.259 48 L HA 0.488 4.828 4.340 -0.000 0.000 0.288 48 L C -0.393 176.514 176.870 0.061 0.000 1.051 48 L CA -0.339 54.550 54.840 0.080 0.000 0.824 48 L CB 0.056 42.160 42.059 0.076 0.000 1.206 48 L HN 0.466 nan 8.230 nan 0.000 0.429 49 D N 3.289 123.728 120.400 0.064 0.000 2.371 49 D HA 0.043 4.683 4.640 -0.000 0.000 0.242 49 D C 0.608 176.936 176.300 0.047 0.000 1.218 49 D CA -0.113 53.917 54.000 0.050 0.000 0.945 49 D CB 0.768 41.599 40.800 0.052 0.000 1.137 49 D HN 0.610 nan 8.370 nan 0.000 0.464 50 E N -0.248 119.974 120.200 0.036 0.000 2.418 50 E HA -0.101 4.249 4.350 -0.000 0.000 0.197 50 E C 0.703 177.323 176.600 0.034 0.000 1.026 50 E CA 0.187 56.606 56.400 0.032 0.000 0.862 50 E CB 0.088 29.802 29.700 0.023 0.000 0.799 50 E HN 0.323 nan 8.360 nan 0.000 0.518 51 N N -0.625 118.098 118.700 0.039 0.000 2.276 51 N HA 0.031 4.771 4.740 -0.000 0.000 0.212 51 N C 1.060 176.599 175.510 0.048 0.000 1.127 51 N CA 0.729 53.803 53.050 0.038 0.000 0.834 51 N CB 0.711 39.221 38.487 0.037 0.000 1.014 51 N HN 0.137 nan 8.380 nan 0.000 0.491 52 G N -0.492 108.341 108.800 0.056 0.000 2.267 52 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.257 52 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.257 52 G C -0.084 174.876 174.900 0.101 0.000 0.998 52 G CA 0.322 45.466 45.100 0.073 0.000 0.620 52 G HN 0.324 nan 8.290 nan 0.000 0.529 53 V N 2.403 122.373 119.914 0.094 0.000 2.599 53 V HA 0.279 4.399 4.120 -0.000 0.000 0.300 53 V C 1.189 177.360 176.094 0.128 0.000 1.034 53 V CA 0.291 62.659 62.300 0.114 0.000 1.115 53 V CB 1.149 33.030 31.823 0.096 0.000 0.934 53 V HN 0.331 nan 8.190 nan 0.000 0.485 54 I N 5.093 125.763 120.570 0.166 0.000 2.325 54 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 54 I C 0.247 176.452 176.117 0.146 0.000 1.019 54 I CA 0.036 61.437 61.300 0.167 0.000 1.302 54 I CB 1.079 39.194 38.000 0.191 0.000 1.401 54 I HN 0.675 nan 8.210 nan 0.000 0.485 55 Q N 4.921 124.788 119.800 0.112 0.000 2.274 55 Q HA 0.578 4.918 4.340 -0.000 0.000 0.260 55 Q C -1.398 174.590 176.000 -0.020 0.000 0.974 55 Q CA -0.521 55.316 55.803 0.057 0.000 0.876 55 Q CB 2.769 31.532 28.738 0.043 0.000 1.297 55 Q HN 0.499 nan 8.270 nan 0.000 0.446 56 V N 2.977 122.824 119.914 -0.113 0.000 2.588 56 V HA 0.520 4.640 4.120 -0.000 0.000 0.304 56 V C -1.142 174.808 176.094 -0.241 0.000 1.042 56 V CA -0.148 61.933 62.300 -0.364 0.000 0.877 56 V CB 2.282 33.719 31.823 -0.643 0.000 0.996 56 V HN 0.817 nan 8.190 nan 0.000 0.425 57 T N 4.880 119.295 114.554 -0.232 0.000 2.786 57 T HA 0.353 4.703 4.350 -0.000 0.000 0.283 57 T C -0.420 174.205 174.700 -0.126 0.000 0.992 57 T CA -0.079 61.948 62.100 -0.121 0.000 0.954 57 T CB 1.229 70.080 68.868 -0.028 0.000 0.934 57 T HN 0.771 nan 8.240 nan 0.000 0.440 58 S N 3.400 119.009 115.700 -0.152 0.000 2.475 58 S HA 0.608 5.078 4.470 -0.000 0.000 0.281 58 S C -0.458 173.984 174.600 -0.263 0.000 1.198 58 S CA -0.508 57.573 58.200 -0.199 0.000 1.063 58 S CB 0.338 63.406 63.200 -0.221 0.000 0.972 58 S HN 0.472 nan 8.310 nan 0.000 0.486 59 V N 4.288 123.950 119.914 -0.420 0.000 2.487 59 V HA 0.844 4.964 4.120 -0.000 0.000 0.298 59 V C -0.126 175.595 176.094 -0.621 0.000 1.028 59 V CA -0.382 61.546 62.300 -0.619 0.000 0.860 59 V CB 1.347 32.570 31.823 -0.999 0.000 0.991 59 V HN 1.084 nan 8.190 nan 0.000 0.427 60 A N 4.543 127.093 122.820 -0.450 0.000 2.427 60 A HA 0.669 4.989 4.320 -0.000 0.000 0.298 60 A C -1.554 175.870 177.584 -0.265 0.000 1.036 60 A CA -0.536 51.235 52.037 -0.444 0.000 0.701 60 A CB 1.111 19.543 19.000 -0.947 0.000 1.250 60 A HN 0.844 nan 8.150 nan 0.000 0.412 61 Y N 2.983 123.063 120.300 -0.367 0.000 2.556 61 Y HA 0.425 4.975 4.550 -0.000 0.000 0.352 61 Y C 0.546 176.314 175.900 -0.220 0.000 1.006 61 Y CA 0.115 57.839 58.100 -0.627 0.000 1.277 61 Y CB 0.232 38.191 38.460 -0.835 0.000 1.136 61 Y HN 0.654 nan 8.280 nan 0.000 0.523 62 T N 6.091 120.313 114.554 -0.552 0.000 2.860 62 T HA 0.059 4.409 4.350 -0.000 0.000 0.299 62 T C 1.010 175.223 174.700 -0.812 0.000 1.045 62 T CA -0.415 61.481 62.100 -0.339 0.000 1.071 62 T CB 0.629 69.428 68.868 -0.114 0.000 0.985 62 T HN 0.675 nan 8.240 nan 0.000 0.537 63 N N 1.003 119.411 118.700 -0.486 0.000 2.436 63 N HA -0.033 4.707 4.740 -0.000 0.000 0.178 63 N C 1.291 176.657 175.510 -0.241 0.000 1.026 63 N CA 0.365 53.173 53.050 -0.402 0.000 0.880 63 N CB -0.194 38.151 38.487 -0.236 0.000 1.061 63 N HN 0.615 nan 8.380 nan 0.000 0.434 64 S N 0.609 116.195 115.700 -0.191 0.000 3.864 64 S HA 0.341 4.811 4.470 -0.000 0.000 0.202 64 S C 0.749 175.294 174.600 -0.093 0.000 1.402 64 S CA -0.175 57.955 58.200 -0.116 0.000 1.072 64 S CB -0.810 62.327 63.200 -0.105 0.000 1.383 64 S HN 0.348 nan 8.310 nan 0.000 0.458 65 I N -0.140 120.373 120.570 -0.095 0.000 3.225 65 I HA -0.126 4.044 4.170 -0.000 0.000 0.382 65 I C -0.108 175.995 176.117 -0.024 0.000 0.780 65 I CA -0.272 61.001 61.300 -0.046 0.000 0.981 65 I CB 0.130 38.105 38.000 -0.041 0.000 3.547 65 I HN 0.473 nan 8.210 nan 0.000 0.963 66 R N 0.728 121.189 120.500 -0.065 0.000 3.013 66 R HA -0.178 4.162 4.340 -0.000 0.000 0.232 66 R C -0.156 176.291 176.300 0.246 0.000 0.854 66 R CA 1.075 57.235 56.100 0.100 0.000 0.580 66 R CB -2.959 27.464 30.300 0.205 0.000 1.030 66 R HN 0.488 nan 8.270 nan 0.000 0.489 67 G N -0.898 107.956 108.800 0.090 0.000 3.135 67 G HA2 0.748 4.708 3.960 -0.000 0.000 0.278 67 G HA3 0.748 4.708 3.960 -0.000 0.000 0.278 67 G C -1.377 173.631 174.900 0.181 0.000 1.302 67 G CA -1.028 44.233 45.100 0.269 0.000 0.880 67 G HN 0.093 nan 8.290 nan 0.000 0.574 68 F N 0.116 120.194 119.950 0.213 0.000 2.540 68 F HA 0.518 5.045 4.527 -0.000 0.000 0.317 68 F C -0.070 175.741 175.800 0.019 0.000 1.104 68 F CA -0.921 57.160 58.000 0.135 0.000 0.913 68 F CB 2.350 41.467 39.000 0.194 0.000 1.170 68 F HN 0.059 nan 8.300 nan 0.000 0.450 69 I N 2.169 122.770 120.570 0.051 0.000 2.331 69 I HA 0.318 4.488 4.170 -0.000 0.000 0.292 69 I C -0.124 175.940 176.117 -0.088 0.000 0.998 69 I CA -0.200 61.082 61.300 -0.030 0.000 1.267 69 I CB 0.999 38.914 38.000 -0.141 0.000 1.386 69 I HN 0.479 nan 8.210 nan 0.000 0.476 70 T N 4.900 119.441 114.554 -0.022 0.000 2.815 70 T HA 0.368 4.718 4.350 -0.000 0.000 0.289 70 T C -0.210 174.472 174.700 -0.031 0.000 1.000 70 T CA -0.275 61.801 62.100 -0.041 0.000 0.958 70 T CB 1.235 70.154 68.868 0.085 0.000 0.944 70 T HN 0.678 nan 8.240 nan 0.000 0.442 71 S N 2.615 118.272 115.700 -0.071 0.000 2.542 71 S HA 0.811 5.281 4.470 -0.000 0.000 0.293 71 S C -0.579 173.991 174.600 -0.049 0.000 1.089 71 S CA -0.435 57.736 58.200 -0.048 0.000 0.961 71 S CB 1.578 64.739 63.200 -0.066 0.000 1.062 71 S HN 0.618 nan 8.310 nan 0.000 0.483 72 T N 2.034 116.577 114.554 -0.019 0.000 2.916 72 T HA 0.885 5.235 4.350 -0.000 0.000 0.292 72 T C -0.159 174.542 174.700 0.000 0.000 1.055 72 T CA -0.447 61.641 62.100 -0.020 0.000 1.009 72 T CB 1.644 70.516 68.868 0.006 0.000 1.118 72 T HN 0.986 nan 8.240 nan 0.000 0.497 73 G N 0.587 109.382 108.800 -0.008 0.000 2.576 73 G HA2 0.603 4.563 3.960 -0.000 0.000 0.290 73 G HA3 0.603 4.563 3.960 -0.000 0.000 0.290 73 G C -0.936 173.979 174.900 0.026 0.000 1.442 73 G CA -0.618 44.495 45.100 0.023 0.000 0.792 73 G HN 0.852 nan 8.290 nan 0.000 0.491 74 T N -2.256 112.330 114.554 0.053 0.000 2.918 74 T HA 0.648 4.998 4.350 -0.000 0.000 0.286 74 T C -0.324 174.434 174.700 0.097 0.000 1.026 74 T CA -0.674 61.473 62.100 0.080 0.000 1.031 74 T CB 1.811 70.738 68.868 0.099 0.000 1.046 74 T HN 1.685 nan 8.240 nan 0.000 0.479 75 V N 3.837 123.846 119.914 0.158 0.000 2.270 75 V HA 0.421 4.541 4.120 -0.000 0.000 0.263 75 V C -1.472 174.761 176.094 0.231 0.000 1.066 75 V CA -2.111 60.318 62.300 0.215 0.000 0.857 75 V CB 0.635 32.609 31.823 0.251 0.000 1.099 75 V HN 0.861 nan 8.190 nan 0.000 0.476 76 P HA 0.004 nan 4.420 nan 0.000 0.226 76 P C 0.413 177.787 177.300 0.123 0.000 1.153 76 P CA 1.312 64.481 63.100 0.116 0.000 0.777 76 P CB 0.291 32.013 31.700 0.037 0.000 0.794 77 S N -1.619 114.199 115.700 0.197 0.000 2.636 77 S HA 0.622 5.091 4.470 -0.000 0.000 0.268 77 S C -2.261 172.566 174.600 0.379 0.000 1.159 77 S CA -0.820 57.473 58.200 0.154 0.000 0.815 77 S CB 0.892 64.117 63.200 0.041 0.000 1.130 77 S HN 0.282 nan 8.310 nan 0.000 0.471 78 W N -0.016 121.302 121.300 0.031 0.000 4.294 78 W HA 0.593 5.253 4.660 -0.000 0.000 0.266 78 W C -1.141 175.390 176.519 0.021 0.000 1.296 78 W CA -0.399 56.974 57.345 0.046 0.000 1.302 78 W CB -0.230 29.277 29.460 0.078 0.000 1.188 78 W HN 0.761 nan 8.180 nan 0.000 0.519 79 T N 1.359 116.059 114.554 0.242 0.000 2.914 79 T HA 0.092 4.442 4.350 -0.000 0.000 0.313 79 T C 0.816 175.653 174.700 0.229 0.000 1.137 79 T CA 0.285 62.463 62.100 0.131 0.000 0.946 79 T CB 0.635 69.532 68.868 0.049 0.000 1.558 79 T HN 0.613 nan 8.240 nan 0.000 0.565 80 E N 1.363 121.646 120.200 0.139 0.000 2.153 80 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 80 E C 0.452 177.166 176.600 0.190 0.000 0.988 80 E CA 1.317 57.801 56.400 0.139 0.000 0.811 80 E CB -0.035 29.710 29.700 0.076 0.000 0.746 80 E HN 0.691 nan 8.360 nan 0.000 0.466 81 D N -2.019 118.503 120.400 0.202 0.000 3.118 81 D HA 0.133 4.773 4.640 -0.000 0.000 0.352 81 D C -0.690 175.692 176.300 0.136 0.000 1.498 81 D CA -0.354 53.817 54.000 0.283 0.000 0.759 81 D CB -0.289 40.708 40.800 0.329 0.000 1.251 81 D HN -0.151 nan 8.370 nan 0.000 0.504 82 T N 0.436 115.046 114.554 0.093 0.000 2.923 82 T HA 0.644 4.994 4.350 -0.000 0.000 0.311 82 T C -1.533 173.235 174.700 0.114 0.000 1.183 82 T CA -0.749 61.286 62.100 -0.108 0.000 1.020 82 T CB 1.441 70.133 68.868 -0.293 0.000 1.165 82 T HN 0.180 nan 8.240 nan 0.000 0.482 83 F N 0.043 119.931 119.950 -0.104 0.000 2.591 83 F HA 0.864 5.390 4.527 -0.000 0.000 0.309 83 F C -1.226 174.594 175.800 0.034 0.000 1.098 83 F CA -1.126 56.873 58.000 -0.002 0.000 0.937 83 F CB 1.115 40.044 39.000 -0.118 0.000 1.250 83 F HN 0.264 nan 8.300 nan 0.000 0.447 84 D N 2.874 123.409 120.400 0.224 0.000 2.272 84 D HA 0.615 5.255 4.640 -0.000 0.000 0.247 84 D C -0.532 175.899 176.300 0.218 0.000 0.990 84 D CA -0.258 53.811 54.000 0.115 0.000 0.931 84 D CB 2.106 42.926 40.800 0.033 0.000 1.195 84 D HN 0.433 nan 8.370 nan 0.000 0.477 85 I N 0.718 121.384 120.570 0.159 0.000 2.509 85 I HA 0.635 4.805 4.170 -0.000 0.000 0.293 85 I C -0.348 175.759 176.117 -0.016 0.000 1.020 85 I CA -0.916 60.464 61.300 0.133 0.000 1.088 85 I CB 1.258 39.375 38.000 0.197 0.000 1.267 85 I HN 0.385 nan 8.210 nan 0.000 0.430 86 A N 5.007 127.768 122.820 -0.098 0.000 2.355 86 A HA 0.800 5.120 4.320 -0.000 0.000 0.324 86 A C -0.912 176.513 177.584 -0.264 0.000 1.117 86 A CA -0.375 51.438 52.037 -0.374 0.000 0.785 86 A CB 0.642 19.310 19.000 -0.552 0.000 1.254 86 A HN 0.576 nan 8.150 nan 0.000 0.453 95 S N 2.055 117.718 115.700 -0.061 0.000 2.565 95 S HA 0.787 5.257 4.470 -0.000 0.000 0.290 95 S C -0.688 173.750 174.600 -0.269 0.000 1.150 95 S CA -0.354 57.749 58.200 -0.161 0.000 1.058 95 S CB 1.675 64.778 63.200 -0.161 0.000 1.032 95 S HN 0.292 nan 8.310 nan 0.000 0.510 96 T N 2.761 117.056 114.554 -0.432 0.000 2.823 96 T HA 0.553 4.903 4.350 -0.000 0.000 0.279 96 T C -1.442 172.813 174.700 -0.742 0.000 0.998 96 T CA -0.193 61.629 62.100 -0.463 0.000 0.994 96 T CB 0.338 68.992 68.868 -0.357 0.000 0.960 96 T HN 0.614 nan 8.240 nan 0.000 0.448 97 Y N 1.134 121.062 120.300 -0.622 0.000 2.462 97 Y HA 0.630 5.180 4.550 -0.000 0.000 0.346 97 Y C -0.232 175.197 175.900 -0.785 0.000 0.976 97 Y CA -1.262 56.447 58.100 -0.652 0.000 1.044 97 Y CB 1.272 39.113 38.460 -1.031 0.000 1.230 97 Y HN 0.571 nan 8.280 nan 0.000 0.455 101 G N -0.368 108.182 108.800 -0.416 0.000 2.476 101 G HA2 0.552 4.512 3.960 -0.000 0.000 0.309 101 G HA3 0.552 4.512 3.960 -0.000 0.000 0.309 101 G C -1.231 173.296 174.900 -0.622 0.000 1.575 101 G CA 0.528 45.352 45.100 -0.459 0.000 0.913 101 G HN 0.255 nan 8.290 nan 0.000 0.623 102 T N -0.314 113.747 114.554 -0.821 0.000 2.830 102 T HA 0.534 4.884 4.350 -0.000 0.000 0.322 102 T C -0.988 173.348 174.700 -0.607 0.000 1.501 102 T CA 0.252 61.743 62.100 -1.015 0.000 1.036 102 T CB 1.923 70.188 68.868 -1.005 0.000 1.379 102 T HN 0.800 nan 8.240 nan 0.000 0.493 103 D N 0.959 121.000 120.400 -0.597 0.000 2.479 103 D HA 0.120 4.760 4.640 -0.000 0.000 0.218 103 D C 0.410 176.877 176.300 0.278 0.000 1.177 103 D CA -0.226 53.804 54.000 0.050 0.000 0.830 103 D CB -0.587 40.383 40.800 0.285 0.000 1.014 103 D HN 0.689 nan 8.370 nan 0.000 0.503 104 Y N 0.063 120.455 120.300 0.153 0.000 4.819 104 Y HA -0.300 4.250 4.550 -0.000 0.000 0.230 104 Y C 0.362 176.537 175.900 0.457 0.000 1.009 104 Y CA 1.290 59.603 58.100 0.354 0.000 1.971 104 Y CB -2.253 36.345 38.460 0.230 0.000 1.587 104 Y HN 0.314 nan 8.280 nan 0.000 0.587 105 Q N -1.824 118.285 119.800 0.516 0.000 2.991 105 Q HA 0.284 4.624 4.340 -0.000 0.000 0.255 105 Q C 0.439 176.646 176.000 0.344 0.000 0.683 105 Q CA 0.689 56.722 55.803 0.383 0.000 1.018 105 Q CB 1.074 29.900 28.738 0.146 0.000 1.503 105 Q HN 0.347 nan 8.270 nan 0.000 0.361 106 T N -1.398 113.416 114.554 0.434 0.000 3.869 106 T HA 0.028 4.378 4.350 -0.000 0.000 0.331 106 T C -1.772 173.294 174.700 0.609 0.000 0.879 106 T CA 0.251 62.613 62.100 0.437 0.000 1.166 106 T CB 0.081 69.181 68.868 0.387 0.000 1.037 106 T HN 0.391 nan 8.240 nan 0.000 0.562 107 Y N 0.725 121.262 120.300 0.394 0.000 2.588 107 Y HA 0.838 5.388 4.550 -0.000 0.000 0.343 107 Y C -0.731 175.277 175.900 0.181 0.000 1.065 107 Y CA -0.928 57.361 58.100 0.315 0.000 1.038 107 Y CB 1.689 40.122 38.460 -0.045 0.000 1.297 107 Y HN 0.043 nan 8.280 nan 0.000 0.467 108 S N 3.358 119.035 115.700 -0.038 0.000 2.446 108 S HA 0.434 4.904 4.470 -0.000 0.000 0.230 108 S C -1.876 172.641 174.600 -0.139 0.000 1.051 108 S CA -0.538 57.396 58.200 -0.443 0.000 1.113 108 S CB -0.097 62.498 63.200 -1.008 0.000 1.184 108 S HN 1.130 nan 8.310 nan 0.000 0.435 109 I N 5.090 125.607 120.570 -0.089 0.000 2.297 109 I HA 0.744 4.914 4.170 -0.000 0.000 0.291 109 I C -0.896 175.209 176.117 -0.019 0.000 1.033 109 I CA -0.160 61.176 61.300 0.059 0.000 1.253 109 I CB 0.961 39.063 38.000 0.170 0.000 1.396 109 I HN 0.353 nan 8.210 nan 0.000 0.476 110 V N 6.632 126.587 119.914 0.068 0.000 2.850 110 V HA 0.982 5.102 4.120 -0.000 0.000 0.315 110 V C 0.205 176.404 176.094 0.176 0.000 1.064 110 V CA -0.112 62.246 62.300 0.096 0.000 0.979 110 V CB 1.564 33.472 31.823 0.142 0.000 1.039 110 V HN 1.059 nan 8.190 nan 0.000 0.452 111 A N 1.530 124.428 122.820 0.130 0.000 2.566 111 A HA 0.927 5.247 4.320 -0.000 0.000 0.297 111 A C -0.363 177.301 177.584 0.133 0.000 1.059 111 A CA 0.179 52.177 52.037 -0.065 0.000 0.691 111 A CB 1.794 20.330 19.000 -0.772 0.000 1.282 111 A HN 1.351 nan 8.150 nan 0.000 0.401 112 G N -0.688 108.202 108.800 0.151 0.000 2.753 112 G HA2 0.585 4.545 3.960 -0.000 0.000 0.303 112 G HA3 0.585 4.545 3.960 -0.000 0.000 0.303 112 G C -0.868 174.005 174.900 -0.044 0.000 1.242 112 G CA 0.122 45.287 45.100 0.109 0.000 0.810 112 G HN 1.306 nan 8.290 nan 0.000 0.515 113 c N -0.986 117.620 118.600 0.010 0.000 2.973 113 c HA 0.877 5.447 4.570 -0.000 0.000 0.329 113 c C -0.523 173.641 174.090 0.122 0.000 1.327 113 c CA -0.537 55.822 56.329 0.052 0.000 1.632 113 c CB 1.078 43.656 42.510 0.114 0.000 2.098 113 c HN 0.592 nan 8.230 nan 0.000 0.469 114 L N 1.914 123.194 121.223 0.094 0.000 2.381 114 L HA 0.437 4.777 4.340 -0.000 0.000 0.274 114 L C -0.390 176.484 176.870 0.006 0.000 0.988 114 L CA 0.013 54.914 54.840 0.101 0.000 0.824 114 L CB 1.529 43.682 42.059 0.157 0.000 1.263 114 L HN 0.851 nan 8.230 nan 0.000 0.410 115 D N 1.650 122.045 120.400 -0.008 0.000 3.935 115 D HA -0.273 4.367 4.640 -0.000 0.000 0.149 115 D C 0.258 176.441 176.300 -0.195 0.000 0.932 115 D CA 1.390 55.352 54.000 -0.064 0.000 1.083 115 D CB -0.289 40.482 40.800 -0.049 0.000 0.549 115 D HN 0.659 nan 8.370 nan 0.000 0.577 116 N N 0.583 119.126 118.700 -0.262 0.000 2.236 116 N HA 0.112 4.852 4.740 -0.000 0.000 0.196 116 N C -0.500 174.623 175.510 -0.645 0.000 1.114 116 N CA 0.099 52.843 53.050 -0.509 0.000 0.859 116 N CB 0.262 38.576 38.487 -0.289 0.000 0.982 116 N HN 0.219 nan 8.380 nan 0.000 0.493 117 D N -0.139 120.046 120.400 -0.358 0.000 2.551 117 D HA 0.033 4.673 4.640 -0.000 0.000 0.223 117 D C 0.211 176.444 176.300 -0.111 0.000 1.144 117 D CA -0.044 53.837 54.000 -0.198 0.000 1.025 117 D CB -0.304 40.449 40.800 -0.078 0.000 1.085 117 D HN 0.316 nan 8.370 nan 0.000 0.506 118 Y N 0.541 120.857 120.300 0.026 0.000 2.571 118 Y HA -0.106 4.444 4.550 -0.000 0.000 0.294 118 Y C 2.551 178.508 175.900 0.094 0.000 1.141 118 Y CA 0.064 58.185 58.100 0.036 0.000 1.308 118 Y CB 0.229 38.700 38.460 0.020 0.000 1.002 118 Y HN 0.286 nan 8.280 nan 0.000 0.551 119 S N 0.266 116.070 115.700 0.173 0.000 2.368 119 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 119 S C 1.203 175.857 174.600 0.089 0.000 1.029 119 S CA 0.533 58.795 58.200 0.103 0.000 0.988 119 S CB -0.034 63.191 63.200 0.041 0.000 0.838 119 S HN 0.089 nan 8.310 nan 0.000 0.462 120 R N 2.011 122.576 120.500 0.108 0.000 2.196 120 R HA 0.250 4.590 4.340 -0.000 0.000 0.340 120 R C -1.022 175.398 176.300 0.201 0.000 1.043 120 R CA -0.120 56.038 56.100 0.096 0.000 0.883 120 R CB -0.074 30.252 30.300 0.044 0.000 1.078 120 R HN 0.598 nan 8.270 nan 0.000 0.462 121 H N 3.769 122.821 119.070 -0.030 0.000 2.511 121 H HA 0.326 4.882 4.556 -0.000 0.000 0.346 121 H C -0.228 175.021 175.328 -0.131 0.000 1.128 121 H CA -0.774 55.222 56.048 -0.088 0.000 1.342 121 H CB 1.511 31.234 29.762 -0.066 0.000 1.470 121 H HN 0.109 nan 8.280 nan 0.000 0.546 122 L N 3.568 124.645 121.223 -0.244 0.000 2.381 122 L HA 0.291 4.631 4.340 -0.000 0.000 0.274 122 L C -0.856 175.498 176.870 -0.860 0.000 0.988 122 L CA -0.586 53.928 54.840 -0.542 0.000 0.824 122 L CB 0.977 42.532 42.059 -0.840 0.000 1.263 122 L HN 0.657 nan 8.230 nan 0.000 0.410 123 Y N 1.537 121.449 120.300 -0.648 0.000 2.387 123 Y HA 0.489 5.039 4.550 -0.000 0.000 0.336 123 Y C -0.258 175.374 175.900 -0.447 0.000 1.067 123 Y CA -0.548 57.305 58.100 -0.411 0.000 1.114 123 Y CB 2.281 40.643 38.460 -0.162 0.000 1.208 123 Y HN 0.431 nan 8.280 nan 0.000 0.458 124 W N 4.676 126.098 121.300 0.202 0.000 2.554 124 W HA 0.414 5.074 4.660 -0.000 0.000 0.324 124 W C -1.555 175.087 176.519 0.205 0.000 1.018 124 W CA -1.101 56.356 57.345 0.187 0.000 1.243 124 W CB 1.624 31.155 29.460 0.118 0.000 1.345 124 W HN 0.285 nan 8.180 nan 0.000 0.441 125 I N 3.062 123.910 120.570 0.463 0.000 2.331 125 I HA 0.532 4.702 4.170 -0.000 0.000 0.292 125 I C 0.437 176.850 176.117 0.493 0.000 0.998 125 I CA -0.255 61.323 61.300 0.464 0.000 1.267 125 I CB 1.066 39.373 38.000 0.511 0.000 1.386 125 I HN 0.354 nan 8.210 nan 0.000 0.476 126 A N 4.139 127.229 122.820 0.449 0.000 2.435 126 A HA 0.959 5.279 4.320 -0.000 0.000 0.296 126 A C -0.615 177.343 177.584 0.623 0.000 1.147 126 A CA -0.492 51.806 52.037 0.434 0.000 0.775 126 A CB 1.981 21.148 19.000 0.277 0.000 1.340 126 A HN 0.570 nan 8.150 nan 0.000 0.427 127 S N -1.916 114.138 115.700 0.590 0.000 2.588 127 S HA 0.467 4.937 4.470 -0.000 0.000 0.269 127 S C -0.210 174.437 174.600 0.078 0.000 1.157 127 S CA -0.498 58.019 58.200 0.529 0.000 0.824 127 S CB 0.794 64.304 63.200 0.516 0.000 1.126 127 S HN 0.681 nan 8.310 nan 0.000 0.464 128 H N 0.874 119.881 119.070 -0.105 0.000 2.482 128 H HA 0.269 4.825 4.556 -0.000 0.000 0.286 128 H C 0.619 175.963 175.328 0.028 0.000 1.017 128 H CA 0.760 56.597 56.048 -0.351 0.000 1.322 128 H CB 0.243 29.710 29.762 -0.492 0.000 1.426 128 H HN 0.530 nan 8.280 nan 0.000 0.546 129 E N 0.313 120.664 120.200 0.252 0.000 2.869 129 E HA 0.051 4.401 4.350 -0.000 0.000 0.258 129 E C 1.099 177.855 176.600 0.260 0.000 1.354 129 E CA 0.279 56.817 56.400 0.231 0.000 1.065 129 E CB 0.317 30.133 29.700 0.193 0.000 1.215 129 E HN 0.257 nan 8.360 nan 0.000 0.659 130 T N -3.139 111.448 114.554 0.055 0.000 3.174 130 T HA 0.285 4.635 4.350 -0.000 0.000 0.269 130 T C 0.105 174.747 174.700 -0.098 0.000 1.017 130 T CA -0.273 61.759 62.100 -0.114 0.000 0.899 130 T CB -0.261 68.447 68.868 -0.267 0.000 1.077 130 T HN 0.360 nan 8.240 nan 0.000 0.552 131 S N 0.135 115.803 115.700 -0.054 0.000 2.622 131 S HA 0.639 5.108 4.470 -0.000 0.000 0.275 131 S C -1.675 172.970 174.600 0.075 0.000 1.112 131 S CA -1.120 57.035 58.200 -0.076 0.000 0.837 131 S CB 0.352 63.551 63.200 -0.002 0.000 1.082 131 S HN 0.028 nan 8.310 nan 0.000 0.456 132 F N 2.405 122.479 119.950 0.206 0.000 2.399 132 F HA 0.520 5.047 4.527 0.000 0.000 0.334 132 F C 0.664 176.537 175.800 0.122 0.000 1.097 132 F CA -1.076 57.030 58.000 0.176 0.000 1.076 132 F CB 0.967 40.080 39.000 0.188 0.000 1.162 132 F HN 0.747 nan 8.300 nan 0.000 0.495 133 D N 0.653 121.233 120.400 0.300 0.000 2.283 133 D HA 0.076 4.716 4.640 -0.000 0.000 0.248 133 D C 0.594 176.970 176.300 0.127 0.000 1.072 133 D CA -0.447 53.655 54.000 0.171 0.000 0.929 133 D CB 0.668 41.543 40.800 0.125 0.000 1.182 133 D HN 0.447 nan 8.370 nan 0.000 0.433 134 D N 0.882 121.336 120.400 0.091 0.000 2.254 134 D HA -0.256 4.384 4.640 -0.000 0.000 0.201 134 D C 1.713 178.019 176.300 0.010 0.000 0.998 134 D CA 1.790 55.822 54.000 0.053 0.000 0.885 134 D CB 0.022 40.847 40.800 0.041 0.000 0.915 134 D HN 0.612 nan 8.370 nan 0.000 0.460 135 A N 0.985 123.812 122.820 0.012 0.000 1.835 135 A HA -0.188 4.132 4.320 -0.000 0.000 0.215 135 A C 2.466 179.999 177.584 -0.084 0.000 1.199 135 A CA 2.335 54.359 52.037 -0.021 0.000 0.615 135 A CB -1.092 17.909 19.000 0.003 0.000 0.838 135 A HN 0.188 nan 8.150 nan 0.000 0.444 136 T N 0.247 114.744 114.554 -0.095 0.000 2.580 136 T HA -0.219 4.131 4.350 -0.000 0.000 0.265 136 T C 1.915 176.380 174.700 -0.392 0.000 1.063 136 T CA 1.751 63.692 62.100 -0.264 0.000 1.170 136 T CB -0.397 68.317 68.868 -0.258 0.000 0.863 136 T HN 0.471 nan 8.240 nan 0.000 0.418 137 K N 0.874 121.091 120.400 -0.304 0.000 2.148 137 K HA -0.272 4.048 4.320 -0.000 0.000 0.213 137 K C 2.583 179.047 176.600 -0.226 0.000 1.050 137 K CA 1.574 57.712 56.287 -0.248 0.000 0.932 137 K CB -0.535 31.944 32.500 -0.035 0.000 0.717 137 K HN 0.380 nan 8.250 nan 0.000 0.462 138 A N 1.628 124.347 122.820 -0.168 0.000 1.859 138 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 138 A C 2.081 179.553 177.584 -0.187 0.000 1.198 138 A CA 2.248 54.201 52.037 -0.140 0.000 0.629 138 A CB -0.511 18.428 19.000 -0.102 0.000 0.830 138 A HN 0.197 nan 8.150 nan 0.000 0.446 139 K N -0.195 120.049 120.400 -0.261 0.000 2.026 139 K HA -0.078 4.242 4.320 -0.000 0.000 0.208 139 K C 1.683 178.060 176.600 -0.371 0.000 1.048 139 K CA 1.874 57.963 56.287 -0.331 0.000 0.929 139 K CB -0.863 31.348 32.500 -0.482 0.000 0.713 139 K HN 0.204 nan 8.250 nan 0.000 0.439 140 V N 1.384 121.023 119.914 -0.458 0.000 2.469 140 V HA -0.264 3.856 4.120 -0.000 0.000 0.251 140 V C 1.531 177.519 176.094 -0.176 0.000 1.064 140 V CA 2.257 64.358 62.300 -0.332 0.000 1.066 140 V CB -0.765 30.831 31.823 -0.378 0.000 0.667 140 V HN 0.393 nan 8.190 nan 0.000 0.461 141 N N -0.535 118.059 118.700 -0.176 0.000 2.376 141 N HA -0.071 4.669 4.740 -0.000 0.000 0.177 141 N C 1.842 177.299 175.510 -0.089 0.000 1.024 141 N CA 0.677 53.656 53.050 -0.119 0.000 0.893 141 N CB -0.101 38.316 38.487 -0.116 0.000 0.980 141 N HN 0.579 nan 8.380 nan 0.000 0.439 142 E N 0.433 120.571 120.200 -0.103 0.000 2.077 142 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 142 E C 1.330 177.906 176.600 -0.040 0.000 0.989 142 E CA 1.022 57.378 56.400 -0.074 0.000 0.800 142 E CB 0.197 29.845 29.700 -0.087 0.000 0.746 142 E HN 0.093 nan 8.360 nan 0.000 0.452 143 V N 1.321 121.219 119.914 -0.026 0.000 2.346 143 V HA -0.200 3.920 4.120 -0.000 0.000 0.244 143 V C 2.434 178.596 176.094 0.114 0.000 1.037 143 V CA 0.895 63.233 62.300 0.063 0.000 1.029 143 V CB -0.350 31.538 31.823 0.109 0.000 0.663 143 V HN 0.378 nan 8.190 nan 0.000 0.454 144 L N 0.271 121.533 121.223 0.066 0.000 2.131 144 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 144 L C 2.760 179.660 176.870 0.050 0.000 1.092 144 L CA 2.040 56.930 54.840 0.084 0.000 0.759 144 L CB -1.580 40.464 42.059 -0.024 0.000 0.903 144 L HN 0.397 nan 8.230 nan 0.000 0.435 145 A N 1.272 124.077 122.820 -0.025 0.000 1.882 145 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 145 A C -0.012 177.489 177.584 -0.139 0.000 1.253 145 A CA 2.392 54.386 52.037 -0.073 0.000 0.664 145 A CB -2.184 16.772 19.000 -0.074 0.000 0.838 145 A HN 0.309 nan 8.150 nan 0.000 0.460 146 P HA -0.179 nan 4.420 nan 0.000 0.219 146 P C 0.290 177.194 177.300 -0.661 0.000 1.145 146 P CA 1.457 64.272 63.100 -0.475 0.000 0.813 146 P CB -0.192 31.136 31.700 -0.620 0.000 0.771 147 Y N -2.804 117.472 120.300 -0.040 0.000 2.467 147 Y HA 0.273 4.823 4.550 0.000 0.000 0.250 147 Y C 0.413 176.254 175.900 -0.097 0.000 1.155 147 Y CA -0.458 57.611 58.100 -0.052 0.000 1.249 147 Y CB -0.988 37.447 38.460 -0.042 0.000 1.146 147 Y HN -0.100 nan 8.280 nan 0.000 0.524 148 N N 1.110 119.785 118.700 -0.041 0.000 2.806 148 N HA -0.127 4.613 4.740 -0.000 0.000 0.248 148 N C -1.566 173.897 175.510 -0.079 0.000 1.081 148 N CA -0.137 52.879 53.050 -0.057 0.000 0.680 148 N CB -0.814 37.646 38.487 -0.045 0.000 0.941 148 N HN 0.028 nan 8.380 nan 0.000 0.554 149 L N 0.015 121.179 121.223 -0.099 0.000 2.376 149 L HA 0.743 5.083 4.340 -0.000 0.000 0.258 149 L C 0.037 176.839 176.870 -0.112 0.000 1.013 149 L CA -0.348 54.402 54.840 -0.150 0.000 0.822 149 L CB 1.923 43.801 42.059 -0.301 0.000 1.388 149 L HN 0.143 nan 8.230 nan 0.000 0.413 150 S N 0.070 115.706 115.700 -0.107 0.000 2.570 150 S HA 0.383 4.853 4.470 -0.000 0.000 0.270 150 S C 0.275 174.810 174.600 -0.108 0.000 1.149 150 S CA -0.468 57.674 58.200 -0.096 0.000 0.837 150 S CB 1.358 64.515 63.200 -0.071 0.000 1.124 150 S HN 0.460 nan 8.310 nan 0.000 0.465 151 L N 2.433 123.564 121.223 -0.154 0.000 2.261 151 L HA 0.031 4.371 4.340 -0.000 0.000 0.216 151 L C 1.228 178.025 176.870 -0.122 0.000 1.114 151 L CA 2.386 57.066 54.840 -0.267 0.000 0.777 151 L CB -0.718 41.099 42.059 -0.404 0.000 0.910 151 L HN 0.867 nan 8.230 nan 0.000 0.440 152 D N -2.883 117.497 120.400 -0.035 0.000 2.427 152 D HA 0.100 4.740 4.640 -0.000 0.000 0.224 152 D C 0.306 176.626 176.300 0.034 0.000 1.157 152 D CA -0.226 53.800 54.000 0.044 0.000 0.828 152 D CB -0.141 40.681 40.800 0.037 0.000 0.974 152 D HN 0.137 nan 8.370 nan 0.000 0.498 156 P HA 0.157 nan 4.420 nan 0.000 0.274 156 P C -0.627 176.537 177.300 -0.226 0.000 1.231 156 P CA -0.378 62.512 63.100 -0.350 0.000 0.790 156 P CB 1.227 32.724 31.700 -0.339 0.000 0.951 157 V N 2.804 122.550 119.914 -0.280 0.000 2.483 157 V HA 0.222 4.342 4.120 -0.000 0.000 0.297 157 V C 0.120 176.127 176.094 -0.146 0.000 1.027 157 V CA -0.577 61.644 62.300 -0.132 0.000 0.855 157 V CB 1.763 33.567 31.823 -0.031 0.000 0.995 157 V HN 0.518 nan 8.190 nan 0.000 0.424 158 D N 3.316 123.652 120.400 -0.106 0.000 2.304 158 D HA 0.334 4.974 4.640 -0.000 0.000 0.247 158 D C -0.355 175.909 176.300 -0.060 0.000 1.089 158 D CA -0.184 53.761 54.000 -0.092 0.000 0.910 158 D CB 1.474 42.233 40.800 -0.068 0.000 1.199 158 D HN 0.390 nan 8.370 nan 0.000 0.426 159 Q N 1.128 120.886 119.800 -0.071 0.000 2.558 159 Q HA 0.229 4.569 4.340 -0.000 0.000 0.252 159 Q C 0.064 176.039 176.000 -0.042 0.000 1.015 159 Q CA -0.302 55.461 55.803 -0.067 0.000 0.720 159 Q CB 1.457 30.068 28.738 -0.211 0.000 1.215 159 Q HN 0.528 nan 8.270 nan 0.000 0.500 160 S N -0.465 115.281 115.700 0.077 0.000 3.624 160 S HA 0.026 4.496 4.470 -0.000 0.000 0.244 160 S C 0.908 175.637 174.600 0.215 0.000 1.115 160 S CA -0.046 58.230 58.200 0.127 0.000 0.820 160 S CB -0.400 62.900 63.200 0.167 0.000 0.964 160 S HN 0.367 nan 8.310 nan 0.000 0.508 161 Y N 2.175 122.443 120.300 -0.053 0.000 2.822 161 Y HA 0.091 4.641 4.550 -0.000 0.000 0.318 161 Y C 2.315 178.286 175.900 0.119 0.000 1.184 161 Y CA -0.941 57.089 58.100 -0.117 0.000 1.371 161 Y CB -1.730 36.426 38.460 -0.506 0.000 1.002 161 Y HN 0.422 nan 8.280 nan 0.000 0.529 162 c N -1.723 117.062 118.600 0.309 0.000 2.435 162 c HA -0.113 4.457 4.570 -0.000 0.000 0.279 162 c C 2.780 177.060 174.090 0.317 0.000 1.321 162 c CA 0.929 57.483 56.329 0.375 0.000 1.752 162 c CB -1.049 41.640 42.510 0.297 0.000 1.959 162 c HN 0.450 nan 8.230 nan 0.000 0.500 163 V N 0.120 120.147 119.914 0.188 0.000 2.871 163 V HA -0.148 3.972 4.120 -0.000 0.000 0.256 163 V C 2.275 178.421 176.094 0.086 0.000 1.082 163 V CA 1.551 63.919 62.300 0.115 0.000 1.105 163 V CB -0.473 31.380 31.823 0.050 0.000 0.713 163 V HN 0.602 nan 8.190 nan 0.000 0.473 164 Q N -0.940 118.942 119.800 0.137 0.000 2.170 164 Q HA -0.169 4.171 4.340 -0.000 0.000 0.203 164 Q C 0.997 177.017 176.000 0.032 0.000 0.976 164 Q CA 1.085 56.963 55.803 0.124 0.000 0.858 164 Q CB -0.196 28.665 28.738 0.206 0.000 0.907 164 Q HN 0.793 nan 8.270 nan 0.000 0.433 165 Y N 0.000 120.059 120.300 -0.402 0.000 2.660 165 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 165 Y CA 0.000 57.448 58.100 -1.087 0.000 1.940 165 Y CB 0.000 37.948 38.460 -0.853 0.000 1.050 165 Y HN 0.000 nan 8.280 nan 0.000 0.758